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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
7-Oct-2022 | ametoctradin_CONF29_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53908572; Eh | ||||
8-Oct-2022 | ametoctradin_CONF2_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.50911447; Eh | ||||
7-Oct-2022 | ametoctradin_CONF2_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53334812; Eh | ||||
8-Oct-2022 | ametoctradin_CONF300_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51245611; Eh | ||||
7-Oct-2022 | ametoctradin_CONF300_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54587577; Eh | ||||
7-Oct-2022 | ametoctradin_CONF300_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53668320; Eh | ||||
8-Oct-2022 | ametoctradin_CONF301_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.50801883; Eh | ||||
7-Oct-2022 | ametoctradin_CONF301_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53088190; Eh | ||||
8-Oct-2022 | ametoctradin_CONF302_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51370170; Eh | ||||
7-Oct-2022 | ametoctradin_CONF302_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54683513; Eh | ||||
7-Oct-2022 | ametoctradin_CONF302_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53680771; Eh | ||||
8-Oct-2022 | ametoctradin_CONF303_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51240488; Eh | ||||
7-Oct-2022 | ametoctradin_CONF303_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54580005; Eh | ||||
7-Oct-2022 | ametoctradin_CONF303_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53657122; Eh | ||||
8-Oct-2022 | ametoctradin_CONF304_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51233675; Eh | ||||
7-Oct-2022 | ametoctradin_CONF304_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54574124; Eh | ||||
7-Oct-2022 | ametoctradin_CONF304_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53653338; Eh | ||||
8-Oct-2022 | ametoctradin_CONF305_gas | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.51248603; Eh | ||||
7-Oct-2022 | ametoctradin_CONF305_octanol | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.54580734; Eh | ||||
7-Oct-2022 | ametoctradin_CONF305_water | Pulgar Rubio, Antonio | Orca; 5.0.2; RELEASE | Single point | - | def2-TZVPP | -860.53661070; Eh |